ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 325388
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: C1(CN(C(=O)CSC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C19H27NO3S/c1-4-23-18(22)19(12-16-9-6-5-8-15(16)2)10-7-11-20(14-19)17(21)13-24-3/h5-6,8-9H,4,7,10-14H2,1-3H3
• InChIKey: QYSGFTNBDBDXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(methylthio)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.410167
• LogD (pH = 7.4): 3.410167
• Log P: 3.410167
• 摩尔折射率: 98.7233 cm^3
• 极化性: 38.49789 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4